2-[(3,5-dimethylpiperidin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one

C14H21NO3 — CID 71591031

IUPAC2-[(3,5-dimethylpiperidin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one
SMILESCc1cc(=O)c(O)c(CN2CC(C)CC(C)C2)o1
InChIInChI=1S/C14H21NO3/c1-9-4-10(2)7-15(6-9)8-13-14(17)12(16)5-11(3)18-13/h5,9-10,17H,4,6-8H2,1-3H3
InChIKeyYIVMXVWQPWLGGP-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.13
Rot. Bonds2

About 2-[(3,5-dimethylpiperidin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one

2-[(3,5-dimethylpiperidin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one (PubChem CID 71591031) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-[(3,5-dimethylpiperidin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one.

Molecular Properties

Compound Name2-[(3,5-dimethylpiperidin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one
PubChem CID71591031
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-[(3,5-dimethylpiperidin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one
SMILESCc1cc(=O)c(O)c(CN2CC(C)CC(C)C2)o1
InChIInChI=1S/C14H21NO3/c1-9-4-10(2)7-15(6-9)8-13-14(17)12(16)5-11(3)18-13/h5,9-10,17H,4,6-8H2,1-3H3
InChIKeyYIVMXVWQPWLGGP-UHFFFAOYSA-N
XLogP2.13
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3,5-dimethylpiperidin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethylpiperidin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one?
The IUPAC name of 2-[(3,5-dimethylpiperidin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one (CID 71591031) is 2-[(3,5-dimethylpiperidin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one.
What is the SMILES notation for 2-[(3,5-dimethylpiperidin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one?
The canonical SMILES for 2-[(3,5-dimethylpiperidin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one is Cc1cc(=O)c(O)c(CN2CC(C)CC(C)C2)o1.
What is the InChIKey of 2-[(3,5-dimethylpiperidin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one?
The InChIKey is YIVMXVWQPWLGGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-9-4-10(2)7-15(6-9)8-13-14(17)12(16)5-11(3)18-13/h5,9-10,17H,4,6-8H2,1-3H3.
What are the key properties of 2-[(3,5-dimethylpiperidin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one?
2-[(3,5-dimethylpiperidin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one has a molecular weight of 251.33 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethylpiperidin-1-yl)methyl]-3-hydroxy-6-methylpyran-4-one is sourced from PubChem (CID 71591031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).